jsigmatropic

jsigmatropic is a JavaScript library designed to facilitate sigmatropic rearrangements in organic chemistry. Sigmatropic rearrangements are a class of pericyclic reactions where a sigma bond moves across a conjugated pi system. The library provides tools to represent and manipulate molecular structures and to simulate the electronic movements involved in these reactions. It aims to assist chemists in understanding reaction mechanisms, predicting products, and exploring new synthetic pathways.

The core functionality of jsigmatropic involves representing molecules using a graph-based approach, where atoms are nodes and bonds are edges. Users can define initial molecular structures and specify the type and order of the sigmatropic rearrangement they wish to perform. The library then applies rules based on the Woodward-Hoffmann rules to determine the feasibility and stereochemistry of the reaction. It can visualize the electron flow during the rearrangement, highlighting the breaking and forming of sigma and pi bonds.

jsigmatropic is built with JavaScript, making it accessible for integration into web-based applications and cheminformatics platforms. Its modular design allows for potential expansion to include other pericyclic reactions and computational chemistry methods. The library is intended for educational purposes, research, and as a development tool for organic chemists interested in the theoretical and practical aspects of sigmatropic rearrangements.